N-[(2S)-2-aminopropyl]-1-methyl-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 792880
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)NC[C@@H](N)C
• Canonical SMILES: C[C@@H](CNC(=O)c1ccc(n(c1=O)C)C(C)C)N
• InChI: InChI=1S/C13H21N3O2/c1-8(2)11-6-5-10(13(18)16(11)4)12(17)15-7-9(3)14/h5-6,8-9H,7,14H2,1-4H3,(H,15,17)/t9-/m0/s1
• InChIKey: UKYIKMITVSVLFR-VIFPVBQESA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-2-aminopropyl]-1-methyl-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(2S)-2-aminopropyl]-6-isopropyl-1-methyl-2-oxopyridine-3-carboxamide
• 别名: N-[(2S)-2-aminopropyl]-6-isopropyl-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.545371
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.0234241
• LogD (pH = 7.4): -2.0065413
• Log P: -0.046326347
• 摩尔折射率: 72.9185 cm^3
• 极化性: 27.408756 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.17
• LOG S: -2.2
• 极化表面积: 77.12 Å^2
• 可自由旋转的化学键: 4